%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym 

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
Si 1.426817 -0.004089 -0.002192
C 2.008722 -1.28738 -1.272835
C 2.024389 1.73168 -0.479951
C 2.025842 -0.464294 1.737968
H 1.675544 -1.034943 -2.287056
H 1.648343 -2.294484 -1.028723
H 3.106816 -1.3318 -1.293611
H 3.122802 1.762647 -0.506479
H 1.695652 2.487585 0.24376
H 1.667592 2.025215 -1.475031
H 3.124476 -0.482189 1.769521
H 1.676304 -1.459652 2.038417
H 1.692009 0.262317 2.489128
Cu -0.986207 0.002633 0.001235
N -1.546396 -0.89594 1.857677
N -1.530785 2.064731 -0.143819
N -1.566423 -1.152564 -1.701119
H -2.468799 -0.636605 2.211503
H -0.873369 -0.632333 2.578686
H -1.529946 -1.915923 1.81733
H -2.4569 2.250016 -0.532707
H -0.861058 2.552134 -0.740613
H -1.498329 2.537875 0.760193
H -2.43925 -1.67298 -1.598758
H -0.839935 -1.840617 -1.904384
H -1.665876 -0.589015 -2.546572

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


